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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:03 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032661

Secondary Accession Numbers

HMDB32661

Metabolite Identification

Common Name

2-Methylhexacosane

Description

2-Methylhexacosane, also known as isoheptacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylhexacosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methylhexacosane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303202018592D          

 27 26  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 26  1  0  0  0  0
M  END

HMDB0032661
     RDKit          3D
2-Methylhexacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.2735   -1.9691   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -2.0927   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -1.3918    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -1.4372    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.7739    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481    0.6439    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    1.3795    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    0.7311   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.4814   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.5417   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1875    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.0401    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4495    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.8207    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    2.1495    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.5090   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.0738   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.4443    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    0.2230    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.0250    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4762    0.6591    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706    0.4730    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.9531   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.3812   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736   -0.9800   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4935    0.4833   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9200   -1.5312    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -1.0511   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -2.8282   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219   -1.9477   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -3.1757   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463   -1.7105   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873   -0.3767   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528   -1.9665    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -2.4731    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -0.8431    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -1.3675    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476   -0.8256    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    0.7210   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252    1.1965    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    2.4427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.3067    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.7590   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.3085   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.9819   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.5094   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.0599    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2537   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3742    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.3772   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.0939    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.4261    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    0.1586    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2101    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    2.0181   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    2.5653    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.2737    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    2.1701    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.7158   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.0535   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.0658   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.6351   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.5506    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.4518    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.2863    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -0.2980    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -1.0404    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    0.5653   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655    1.7387    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.1986    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    0.8950   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4437    1.1138    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526   -1.3798    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -1.4558   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8620   -2.5273   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289   -1.1285   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8840   -1.4397   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4297    0.6920   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6822    0.9008   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6646    0.9617   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0160   -1.4914    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540   -2.5914    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7080   -0.8954    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
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 13 53  1  0
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 15 58  1  0
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 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
M  END


  Mrv1652303202018592D          

 27 26  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032661

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3

> <INCHI_KEY>
BEBPORIYFVRVCP-UHFFFAOYSA-N

> <FORMULA>
C27H56

> <MOLECULAR_WEIGHT>
380.7335

> <EXACT_MASS>
380.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.68308043509263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexacosane

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
12.309530289000001

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
125.97679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032661
     RDKit          3D
2-Methylhexacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.2735   -1.9691   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -2.0927   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -1.3918    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -1.4372    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.7739    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481    0.6439    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    1.3795    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    0.7311   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.4814   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.5417   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1875    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.0401    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4495    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.8207    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    2.1495    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.5090   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.0738   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.4443    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    0.2230    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.0250    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4762    0.6591    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706    0.4730    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.9531   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.3812   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736   -0.9800   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4935    0.4833   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9200   -1.5312    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -1.0511   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -2.8282   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219   -1.9477   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -3.1757   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463   -1.7105   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873   -0.3767   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528   -1.9665    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -2.4731    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -0.8431    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -1.3675    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476   -0.8256    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    0.7210   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252    1.1965    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    2.4427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.3067    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.7590   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.3085   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.9819   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.5094   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.0599    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2537   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3742    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.3772   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.0939    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.4261    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    0.1586    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2101    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    2.0181   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    2.5653    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.2737    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    2.1701    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.7158   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.0535   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.0658   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.6351   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.5506    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.4518    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.2863    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -0.2980    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -1.0404    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    0.5653   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655    1.7387    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.1986    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    0.8950   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4437    1.1138    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526   -1.3798    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -1.4558   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8620   -2.5273   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289   -1.1285   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8840   -1.4397   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4297    0.6920   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6822    0.9008   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6646    0.9617   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0160   -1.4914    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540   -2.5914    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7080   -0.8954    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      22.743  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      54.751  13.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    2    3   26                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0032661
HETATM    1  C1  UNL     1      10.273  -1.969  -2.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.211  -2.093  -1.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.741  -1.392   0.030  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.786  -1.437   1.186  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.455  -0.774   0.838  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.748   0.644   0.486  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.479   1.379   0.144  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.825   0.731  -1.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.593   1.481  -1.424  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.594   1.542  -0.293  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.174   0.187   0.135  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.177   0.040   1.204  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.770   0.449   1.025  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.402   1.821   0.683  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.049   2.150   0.694  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.008   1.509  -0.188  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.311   0.074  -0.147  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.823  -0.444   1.150  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.082   0.223   1.608  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.210   0.025   0.608  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.476   0.659   1.080  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.571   0.473   0.050  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.850  -0.953  -0.162  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.868  -1.381  -1.137  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.274  -0.980  -0.995  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.493   0.483  -1.062  1.00  0.00           C  
HETATM   27  C27 UNL     1     -10.920  -1.531   0.275  1.00  0.00           C  
HETATM   28  H1  UNL     1      10.862  -1.051  -2.182  1.00  0.00           H  
HETATM   29  H2  UNL     1      10.953  -2.828  -2.214  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.722  -1.948  -3.259  1.00  0.00           H  
HETATM   31  H4  UNL     1       9.089  -3.176  -0.993  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.246  -1.711  -1.531  1.00  0.00           H  
HETATM   33  H6  UNL     1      10.087  -0.377  -0.187  1.00  0.00           H  
HETATM   34  H7  UNL     1      10.653  -1.967   0.367  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.544  -2.473   1.465  1.00  0.00           H  
HETATM   36  H9  UNL     1       9.227  -0.843   2.011  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.943  -1.367   0.077  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.848  -0.826   1.765  1.00  0.00           H  
HETATM   39  H12 UNL     1       8.390   0.721  -0.438  1.00  0.00           H  
HETATM   40  H13 UNL     1       8.225   1.197   1.321  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.736   2.443  -0.058  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.827   1.307   1.060  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.543   0.759  -1.931  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.580  -0.309  -0.818  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.113   0.982  -2.312  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.899   2.509  -1.742  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.077   2.060   0.612  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.797   2.254  -0.559  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.129  -0.374   0.418  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.853  -0.377  -0.792  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.125  -1.094   1.416  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.598   0.426   2.193  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.227   0.159   1.967  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.399  -0.210   0.176  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.737   2.018  -0.404  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.914   2.565   1.325  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.087   3.274   0.449  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.375   2.170   1.781  1.00  0.00           H  
HETATM   59  H32 UNL     1      -1.657   1.716  -1.262  1.00  0.00           H  
HETATM   60  H33 UNL     1      -3.012   2.054  -0.184  1.00  0.00           H  
HETATM   61  H34 UNL     1      -3.193  -0.066  -0.881  1.00  0.00           H  
HETATM   62  H35 UNL     1      -1.583  -0.635  -0.567  1.00  0.00           H  
HETATM   63  H36 UNL     1      -3.018  -1.551   0.978  1.00  0.00           H  
HETATM   64  H37 UNL     1      -2.063  -0.452   1.961  1.00  0.00           H  
HETATM   65  H38 UNL     1      -3.955   1.286   1.830  1.00  0.00           H  
HETATM   66  H39 UNL     1      -4.430  -0.298   2.544  1.00  0.00           H  
HETATM   67  H40 UNL     1      -5.235  -1.040   0.404  1.00  0.00           H  
HETATM   68  H41 UNL     1      -4.918   0.565  -0.333  1.00  0.00           H  
HETATM   69  H42 UNL     1      -6.265   1.739   1.244  1.00  0.00           H  
HETATM   70  H43 UNL     1      -6.805   0.199   2.056  1.00  0.00           H  
HETATM   71  H44 UNL     1      -7.143   0.895  -0.908  1.00  0.00           H  
HETATM   72  H45 UNL     1      -8.444   1.114   0.322  1.00  0.00           H  
HETATM   73  H46 UNL     1      -8.153  -1.380   0.851  1.00  0.00           H  
HETATM   74  H47 UNL     1      -6.871  -1.456  -0.460  1.00  0.00           H  
HETATM   75  H48 UNL     1      -8.862  -2.527  -1.182  1.00  0.00           H  
HETATM   76  H49 UNL     1      -8.529  -1.128  -2.204  1.00  0.00           H  
HETATM   77  H50 UNL     1     -10.884  -1.440  -1.842  1.00  0.00           H  
HETATM   78  H51 UNL     1     -11.430   0.692  -1.690  1.00  0.00           H  
HETATM   79  H52 UNL     1     -10.682   0.901  -0.063  1.00  0.00           H  
HETATM   80  H53 UNL     1      -9.665   0.962  -1.611  1.00  0.00           H  
HETATM   81  H54 UNL     1     -12.016  -1.491   0.107  1.00  0.00           H  
HETATM   82  H55 UNL     1     -10.654  -2.591   0.429  1.00  0.00           H  
HETATM   83  H56 UNL     1     -10.708  -0.895   1.158  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   27   77
CONECT   26   78   79   80
CONECT   27   81   82   83
END

HMDB0032661
     RDKit          3D
2-Methylhexacosane
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.2735   -1.9691   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -2.0927   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -1.3918    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -1.4372    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.7739    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481    0.6439    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    1.3795    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    0.7311   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.4814   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.5417   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1875    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.0401    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4495    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.8207    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    2.1495    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.5090   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.0738   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.4443    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    0.2230    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.0250    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4762    0.6591    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706    0.4730    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.9531   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.3812   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736   -0.9800   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4935    0.4833   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9200   -1.5312    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -1.0511   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -2.8282   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219   -1.9477   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -3.1757   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463   -1.7105   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873   -0.3767   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528   -1.9665    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -2.4731    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -0.8431    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -1.3675    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476   -0.8256    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    0.7210   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252    1.1965    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    2.4427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    1.3067    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.7590   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.3085   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.9819   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.5094   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.0599    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2537   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3742    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.3772   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.0939    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.4261    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    0.1586    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2101    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    2.0181   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    2.5653    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    3.2737    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    2.1701    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.7158   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.0535   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.0658   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.6351   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.5506    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.4518    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.2863    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -0.2980    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -1.0404    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    0.5653   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655    1.7387    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8055    0.1986    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    0.8950   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4437    1.1138    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526   -1.3798    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -1.4558   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8620   -2.5273   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289   -1.1285   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8840   -1.4397   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4297    0.6920   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6822    0.9008   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6646    0.9617   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0160   -1.4914    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540   -2.5914    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7080   -0.8954    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
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  5 38  1  0
  6 39  1  0
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 27 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-hexacosane	HMDB
Isoheptacosane	HMDB

Chemical Formula

C₂₇H₅₆

Average Molecular Weight

380.7335

Monoisotopic Molecular Weight

380.438201792

IUPAC Name

2-methylhexacosane

Traditional Name

2-methylhexacosane

CAS Registry Number

1561-02-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3

InChI Key

BEBPORIYFVRVCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000345 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032661)
Cell membrane (HMDB: HMDB0032661)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032661)

Source

Endogenous

Endogenous (HMDB: HMDB0032661)

Plant

Plant (HMDB: HMDB0032661)

Exogenous

Food

Food (HMDB: HMDB0032661)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0032661)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	49 - 50.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.9e-06 g/L	ALOGPS
logP	10.73	ALOGPS
logP	12.31	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	125.98 m³·mol⁻¹	ChemAxon
Polarizability	56.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.625	31661259
DarkChem	[M-H]-	205.434	31661259
DeepCCS	[M+H]+	203.667	30932474
DeepCCS	[M-H]-	201.117	30932474
DeepCCS	[M-2H]-	234.61	30932474
DeepCCS	[M+Na]+	210.01	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	212.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.0 minutes	32390414
Predicted by Siyang on May 30, 2022	41.379 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	64.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4631.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1395.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	497.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	818.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	875.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1815.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1744.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3750.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1064.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3140.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1459.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	982.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1323.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1038.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylhexacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2654.8	Standard polar	33892256
2-Methylhexacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2677.8	Standard non polar	33892256
2-Methylhexacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2665.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhexacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01re-6962000000-f9a3f5dad58ad148452d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhexacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhexacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Positive-QTOF	splash10-001i-1119000000-5c6a55279c1a30afed13	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Positive-QTOF	splash10-05ar-7898000000-7bd71a49bf85d63e7411	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Positive-QTOF	splash10-0abc-9373000000-2d2ed21677f8f62f4833	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Negative-QTOF	splash10-004i-0009000000-7171bef1795fb978dd69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Negative-QTOF	splash10-004i-0009000000-d77b04f2898d5de5caaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Negative-QTOF	splash10-0a4i-4596000000-6dbc68625d770a9dff12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Negative-QTOF	splash10-004i-0009000000-c28cff0006c681ff1da0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Negative-QTOF	splash10-004i-0009000000-c28cff0006c681ff1da0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Negative-QTOF	splash10-004i-2229000000-22c1b86b65682049091d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Positive-QTOF	splash10-001i-2009000000-79997ff67124a176f18f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Positive-QTOF	splash10-0ac0-9103000000-c299964713b277d440d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-6dc295f30f2f3d53b77d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010612

KNApSAcK ID

Not Available

Chemspider ID

133028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150931

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methylhexacosane (HMDB0032661)

MOL for HMDB0032661 (2-Methylhexacosane)

3D MOL for HMDB0032661 (2-Methylhexacosane)

3D SDF for HMDB0032661 (2-Methylhexacosane)

3D-SDF for HMDB0032661 (2-Methylhexacosane)

PDB for HMDB0032661 (2-Methylhexacosane)

3D PDB for HMDB0032661 (2-Methylhexacosane)

SMILES for HMDB0032661 (2-Methylhexacosane)

INCHI for HMDB0032661 (2-Methylhexacosane)

Structure for HMDB0032661 (2-Methylhexacosane)

3D Structure for HMDB0032661 (2-Methylhexacosane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra